N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C26H26N2OS — CID 15990348

IUPACN-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2OS/c1-3-9-22-21-12-7-8-13-24(21)30-25-15-14-20(16-23(25)28-22)26(29)27-17-18(2)19-10-5-4-6-11-19/h4-8,10-16,18H,3,9,17H2,1-2H3,(H,27,29)
InChIKeyQKYCUOJWSHYPPQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP6.61
Rot. Bonds6

About N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990348) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990348
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC NameN-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2OS/c1-3-9-22-21-12-7-8-13-24(21)30-25-15-14-20(16-23(25)28-22)26(29)27-17-18(2)19-10-5-4-6-11-19/h4-8,10-16,18H,3,9,17H2,1-2H3,(H,27,29)
InChIKeyQKYCUOJWSHYPPQ-UHFFFAOYSA-N
XLogP6.61
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990348) is N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccccc21.
What is the InChIKey of N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QKYCUOJWSHYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-3-9-22-21-12-7-8-13-24(21)30-25-15-14-20(16-23(25)28-22)26(29)27-17-18(2)19-10-5-4-6-11-19/h4-8,10-16,18H,3,9,17H2,1-2H3,(H,27,29).
What are the key properties of N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).